3-N-(3-bromo-5-chloro-2-pyridinyl)benzene-1,3-diamine

C11H9BrClN3 — CID 114835563

IUPAC3-N-(3-bromo-5-chloro-2-pyridinyl)benzene-1,3-diamine
SMILESNc1cccc(Nc2ncc(Cl)cc2Br)c1
InChIInChI=1S/C11H9BrClN3/c12-10-4-7(13)6-15-11(10)16-9-3-1-2-8(14)5-9/h1-6H,14H2,(H,15,16)
InChIKeyYITBIQWFBOCHSM-UHFFFAOYSA-N
MW298.57 g/mol
LogP3.82
Rot. Bonds2

About 3-N-(3-bromo-5-chloro-2-pyridinyl)benzene-1,3-diamine

3-N-(3-bromo-5-chloro-2-pyridinyl)benzene-1,3-diamine (PubChem CID 114835563) has the molecular formula C11H9BrClN3 and a molecular weight of 298.57 g/mol. Its IUPAC name is 3-N-(3-bromo-5-chloro-2-pyridinyl)benzene-1,3-diamine.

Molecular Properties

Compound Name3-N-(3-bromo-5-chloro-2-pyridinyl)benzene-1,3-diamine
PubChem CID114835563
Molecular FormulaC11H9BrClN3
Molecular Weight298.57 g/mol
Exact Mass296.97
IUPAC Name3-N-(3-bromo-5-chloro-2-pyridinyl)benzene-1,3-diamine
SMILESNc1cccc(Nc2ncc(Cl)cc2Br)c1
InChIInChI=1S/C11H9BrClN3/c12-10-4-7(13)6-15-11(10)16-9-3-1-2-8(14)5-9/h1-6H,14H2,(H,15,16)
InChIKeyYITBIQWFBOCHSM-UHFFFAOYSA-N
XLogP3.82
TPSA50.94 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.57
LogP ≤ 53.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-N-(3-bromo-5-chloro-2-pyridinyl)benzene-1,3-diamine?
The IUPAC name of 3-N-(3-bromo-5-chloro-2-pyridinyl)benzene-1,3-diamine (CID 114835563) is 3-N-(3-bromo-5-chloro-2-pyridinyl)benzene-1,3-diamine.
What is the SMILES notation for 3-N-(3-bromo-5-chloro-2-pyridinyl)benzene-1,3-diamine?
The canonical SMILES for 3-N-(3-bromo-5-chloro-2-pyridinyl)benzene-1,3-diamine is Nc1cccc(Nc2ncc(Cl)cc2Br)c1.
What is the InChIKey of 3-N-(3-bromo-5-chloro-2-pyridinyl)benzene-1,3-diamine?
The InChIKey is YITBIQWFBOCHSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9BrClN3/c12-10-4-7(13)6-15-11(10)16-9-3-1-2-8(14)5-9/h1-6H,14H2,(H,15,16).
What are the key properties of 3-N-(3-bromo-5-chloro-2-pyridinyl)benzene-1,3-diamine?
3-N-(3-bromo-5-chloro-2-pyridinyl)benzene-1,3-diamine has a molecular weight of 298.57 g/mol, XLogP of 3.82, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-(3-bromo-5-chloro-2-pyridinyl)benzene-1,3-diamine is sourced from PubChem (CID 114835563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).